ChemSpider 2D Image | 6-Bromo-1-[4-(4-bromophenoxy)butyl]-2H-3,1-benzoxazine-2,4(1H)-dione | C18H15Br2NO4

6-Bromo-1-[4-(4-bromophenoxy)butyl]-2H-3,1-benzoxazine-2,4(1H)-dione

  • Molecular FormulaC18H15Br2NO4
  • Average mass469.124 Da
  • Monoisotopic mass466.936768 Da
  • ChemSpider ID11880936

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2H-3,1-Benzoxazine-2,4(1H)-dione, 6-bromo-1-[4-(4-bromophenoxy)butyl]- [ACD/Index Name]
6-Brom-1-[4-(4-bromphenoxy)butyl]-2H-3,1-benzoxazin-2,4(1H)-dion [German] [ACD/IUPAC Name]
6-Bromo-1-[4-(4-bromophenoxy)butyl]-2H-3,1-benzoxazine-2,4(1H)-dione [ACD/IUPAC Name]
6-Bromo-1-[4-(4-bromophénoxy)butyl]-2H-3,1-benzoxazine-2,4(1H)-dione [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 566.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.4±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1207.81
ACD/KOC (pH 5.5): 5593.62
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1207.81
ACD/KOC (pH 7.4): 5593.62
Polar Surface Area: 56 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 282.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-010  (Modified Grain method)
    Subcooled liquid VP: 4.93E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.000229
       log Kow used: 7.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.006011 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.528E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.84  (KowWin est)
  Log Kaw used:  -8.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4354
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8323  (months      )
   Biowin4 (Primary Survey Model) :   2.9410  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1004
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4500
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.57E-006 Pa (4.93E-008 mm Hg)
  Log Koa (Koawin est  ): 16.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.456 
       Octanol/air (Koa) model:  3.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4654 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1807
      Log Koc:  3.257 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.664 (BCF = 4617)
       log Kow used: 7.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.68E+006  hours   (4.033E+005 days)
    Half-Life from Model Lake : 1.056E+008  hours   (4.4E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00649         8.43         1000       
   Water     1.19            1.44e+003    1000       
   Soil      41.2            2.88e+003    1000       
   Sediment  57.6            1.3e+004     0          
     Persistence Time: 6.06e+003 hr

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